data_PCOD1500380
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500380 R =  0.0039
Probable space group: P 65
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         18.6913
_cell_length_b         18.6913
_cell_length_c          7.3541
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2225.06
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B1      0.21756   0.53580   0.85560
B2      0.46485   0.68983   0.52311
B3      0.31887   0.78214   0.17955
B4      0.78041   0.46509   0.33890
B5      0.53388   0.32094   1.01136
B6      0.67988   0.21954   0.70090
B7      0.37162   0.57297   0.75944
B8     -0.56317  -0.18786   0.42274
B9      0.19784  -0.37410   1.11746
B10     -0.37165  -0.56461   1.25756
B11      0.56039   0.19506   0.94018
B12     -0.20167   0.37294   0.59441
B13      0.52161   0.06478   1.16408
B14     -0.06956   0.45242   0.82002
B15     -0.45422  -0.51418   1.48466
B16     -0.51745  -0.06051   1.66248
B17      0.06223  -0.46525   1.33016
B18      0.45858   0.52881   0.98566
B19      0.50418   0.42760   0.83190
B20     -0.41188   0.08271   0.50288
B21     -0.07976  -0.49704   1.16259
B22     -0.49919  -0.41105   1.32863
B23      0.41390  -0.07707   0.99561
B24      0.07510   0.48481   0.67043
O1      0.28904   0.53974   0.79616
O2      0.14832   0.50047   0.74777
O3      0.21864   0.58061   1.00466
O4      0.41189   0.64522   0.66214
O5      0.46703   0.76057   0.46416
O6      0.49248   0.65045   0.40966
O7      0.36497   0.78133   0.32418
O8      0.24984   0.70984   0.12936
O9      0.35256   0.85008   0.06767
O10      0.77111   0.40850   0.46934
O11      0.71175   0.46734   0.28041
O12      0.85110   0.49986   0.23537
O13      0.53249   0.25026   0.95476
O14      0.50443   0.35916   0.89884
O15      0.58454   0.36600   1.15271
O16      0.63138   0.21772   0.84331
O17      0.74704   0.29335   0.65111
O18      0.64624   0.15743   0.57389
O19      0.41688   0.54693   0.85713
O20     -0.54103  -0.12017   0.53121
O21      0.12980  -0.41309   1.22778
O22     -0.41293  -0.53683   1.36437
O23      0.53307   0.13095   1.06154
O24     -0.13126   0.42207   0.69213
O25      0.46578  -0.01391   1.10901
O26      0.56272   0.07800   1.32615
O27      0.00697   0.46409   0.77662
O28     -0.08196   0.47747   0.98656
O29     -0.47908  -0.45952   1.43212
O30     -0.47468  -0.54942   1.65411
O31     -0.45903   0.01928   1.62040
O32     -0.56404  -0.07565   1.81690
O33     -0.01547  -0.48493   1.27331
O34      0.07307  -0.49581   1.49103
O35      0.48517   0.47438   0.94403
O36      0.47661   0.56759   1.15140
#
#_symmetry_space_group_name_H-M  P 65
#_symmetry_Int_Tables_number  170
#
#   Coordination Sequence :
#
# PCOD1500380 B2O3            R =  0.0039  170
#   2
#  12 12
#    3   6  11  16  21  29  41  53  63  78
#    3   6  10  16  24  31  37  49  67  84
#
#_framework_density   10.79
#
